#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007258.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007258
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal structure of ammonium phosphate tellurate Te (O H)6 (N H4 H2 P
O4)2 (N H4)2 H P O4 (T.A.A.P.). Crystal data for two isotypic salts: Te
(O H)6 (K H2 P O4)2 K2 H P O4 and Te (O H)6 (N H4 H2 As O4)2 (N H4)2 H
As O4
;
_journal_coden_ASTM              FEROA8
_journal_name_full               Ferroelectrics
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1080/00150198408209395
_journal_volume                  52
_journal_year                    1984
_chemical_formula_structural
;
(Te (O H)6) ((N H4) (H2 P O4))2 ((N H4)2 (H P O4))
;
_chemical_formula_sum            'H27 N4 O18 P3 Te'
_chemical_name_systematic
;
Telluric acid - ammonium dihydrogenphoshate - diammonium
hydrogenphosphate (1/2/1)
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.4(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.66(5)
_cell_length_b                   6.314(5)
_cell_length_c                   9.818(5)
_cell_volume                     935.9
_refine_ls_R_factor_all          0.033
_cod_database_code               1007258
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te6+ 2 a 0. 0.0015(2) 0. 1. 0 d
P1 P5+ 2 a 0.1323(3) 0.5385(7) 0.4104(5) 1. 0 d
P2 P5+ 2 a 0.7504(4) 0.0056(2) 0.2500(8) 1. 0 d
P3 P5+ 2 a 0.3701(3) 0.5380(6) 0.0906(5) 1. 0 d
N1 N3- 2 a 0.2456(11) 0.0776(7) 0.2527(17) 1. 4 d
N2 N3- 2 a 0.6175(6) 0.5237(17) 0.3281(10) 1. 4 d
N3 N3- 2 a 0.8818(9) 0.5412(22) 0.1763(15) 1. 4 d
N4 N3- 2 a 0.4990(24) 0.0152(33) 0.9989(44) 1. 4 d
O1 O2- 2 a 0.8293(2) 0.8725(6) 0.3472(4) 1. 0 d
O2 O2- 2 a 0.694(2) 0.2701(6) 0.9090(4) 1. 0 d
O3 O2- 2 a 0.9006(4) 0.1826(12) 0.9178(9) 1. 1 d
O4 O2- 2 a 0.0964(6) 0.8265(19) 0.0931(11) 1. 1 d
O5 O2- 2 a 0.4265(8) 0.5090(15) 0.2421(13) 1. 0 d
O6 O2- 2 a 0.0705(8) 0.5158(15) 0.2651(13) 1. 0 d
O7 O2- 2 a 0.9198(6) 0.7679(14) 0.9455(10) 1. 1 d
O8 O2- 2 a 0.6876(7) 0.6586(18) 0.9504(11) 1. 0 d
O9 O2- 2 a 0.5350(8) 0.9995(14) 0.3304(13) 1. 1 d
O10 O2- 2 a 0.4219(8) 0.5762(21) 0.9823(13) 1. 0 d
O11 O2- 2 a 0.7078(6) 0.1280(17) 0.3501(11) 1. 0 d
O12 O2- 2 a 0.0756(7) 0.2456(15) 0.0549(12) 1. 1 d
O13 O2- 2 a 0.3006(7) 0.3595(199) 0.0403(11) 1. 0 d
O14 O2- 2 a 0.9647(8) 0.0248(16) 0.1772(14) 1. 1 d
O15 O2- 2 a 0.5761(8) 0.4306(21) 0.0200(12) 1. 0 d
O16 O2- 2 a 0.6803(2) 0.8479(6) 0.169990(4) 1. 0 d
O17 O2- 2 a 0.7903(7) 0.1425(17) 0.1562(12) 1. 0 d
O18 O2- 2 a 0.3209(3) 0.7583(6) 0.0880(4) 1. 0 d
H1 H1+ 2 a -1. -1. -1. 27. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
P5+ 5.000
N3- -3.000
O2- -2.000
H1+ 1.000
